Materials Data on Sc11(AlGe4)2 by Materials Project

Abstract

Sc11(AlGe4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge, corner, and face-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–3.14 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Sc–Al bond lengths are 2.99 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.80 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to one Al and six Ge atoms. The Sc–Al bond length is 2.97 Å. There are a spread of Sc–Ge bond distances ranging from 2.61–3.16 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to four equivalent Al and five Ge atoms. All Sc–Al bond lengths are 3.16 Å. There are four shorter (3.01 Å) and one longer (3.20 Å) Sc–Ge bond lengths. Al is bonded in a 11-coordinate geometry to seven Sc, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.66 Å. Both Al–Ge bond lengths are 2.80 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc, one Al, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms.